CID 672819

Zinc00034666

Structural Information

Molecular Formula
C16H17N3O2S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)OC
InChI
InChI=1S/C16H17N3O2S/c1-11(20)17-12-3-5-13(6-4-12)18-16(22)19-14-7-9-15(21-2)10-8-14/h3-10H,1-2H3,(H,17,20)(H2,18,19,22)
InChIKey
BOISRWYWGUXGRG-UHFFFAOYSA-N
Compound name
N-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

315.10416 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11144 172.2
[M+Na]+ 338.09338 177.2
[M-H]- 314.09688 178.7
[M+NH4]+ 333.13798 186.1
[M+K]+ 354.06732 172.6
[M+H-H2O]+ 298.10142 163.6
[M+HCOO]- 360.10236 192.3
[M+CH3COO]- 374.11801 211.4
[M+Na-2H]- 336.07883 174.5
[M]+ 315.10361 172.7
[M]- 315.10471 172.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe